HPC Environment

SLURM & Topology Generator

Configure cluster dimensions and forcefield parameters. The engine automatically outputs thread-optimized batch scripts and strict .top headers for GROMACS.

Cluster Parameters

Job Name

Partition

Nodes

CPUs per Task

GPUs per Node

Wall Time

Enable Job Array

Topology Header

Base Forcefield

Solvent Model

Comb Rule

Fudge Factors

Custom ITP Includes

submit.sh

# SLURM script will appear here...

topol.top

; Topology header will appear here...